7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane

C24H21ClFN5O4S2 — CID 56591477

IUPAC7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc23)c(F)c1
InChIInChI=1S/C24H21ClFN5O4S2/c1-37(32,33)16-2-3-17(19(26)4-16)18-11-36-22-20(18)29-12-30-23(22)35-21-13-7-31(8-14(21)10-34-9-13)24-27-5-15(25)6-28-24/h2-6,11-14,21H,7-10H2,1H3
InChIKeyCJSGWFVNMWUVDE-UHFFFAOYSA-N
MW562.05 g/mol
LogP3.87
Rot. Bonds5

About 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane

7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 56591477) has the molecular formula C24H21ClFN5O4S2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID56591477
Molecular FormulaC24H21ClFN5O4S2
Molecular Weight562.05 g/mol
Exact Mass561.07
IUPAC Name7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc23)c(F)c1
InChIInChI=1S/C24H21ClFN5O4S2/c1-37(32,33)16-2-3-17(19(26)4-16)18-11-36-22-20(18)29-12-30-23(22)35-21-13-7-31(8-14(21)10-34-9-13)24-27-5-15(25)6-28-24/h2-6,11-14,21H,7-10H2,1H3
InChIKeyCJSGWFVNMWUVDE-UHFFFAOYSA-N
XLogP3.87
TPSA107.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane (CID 56591477) is 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane is CS(=O)(=O)c1ccc(-c2csc3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc23)c(F)c1.
What is the InChIKey of 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is CJSGWFVNMWUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O4S2/c1-37(32,33)16-2-3-17(19(26)4-16)18-11-36-22-20(18)29-12-30-23(22)35-21-13-7-31(8-14(21)10-34-9-13)24-27-5-15(25)6-28-24/h2-6,11-14,21H,7-10H2,1H3.
What are the key properties of 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 562.05 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 56591477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).